methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate

C18H16N4O2S — CID 45140950

IUPACmethyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc3c(n2)-c2sc(C)nc2CC3)cc1
InChIInChI=1S/C18H16N4O2S/c1-10-20-14-8-5-12-9-19-18(22-15(12)16(14)25-10)21-13-6-3-11(4-7-13)17(23)24-2/h3-4,6-7,9H,5,8H2,1-2H3,(H,19,21,22)
InChIKeySXTFKTKGQZLIBF-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.54
Rot. Bonds3

About methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate

methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate (PubChem CID 45140950) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate
PubChem CID45140950
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Namemethyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc3c(n2)-c2sc(C)nc2CC3)cc1
InChIInChI=1S/C18H16N4O2S/c1-10-20-14-8-5-12-9-19-18(22-15(12)16(14)25-10)21-13-6-3-11(4-7-13)17(23)24-2/h3-4,6-7,9H,5,8H2,1-2H3,(H,19,21,22)
InChIKeySXTFKTKGQZLIBF-UHFFFAOYSA-N
XLogP3.54
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate?
The IUPAC name of methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate (CID 45140950) is methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate is COC(=O)c1ccc(Nc2ncc3c(n2)-c2sc(C)nc2CC3)cc1.
What is the InChIKey of methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate?
The InChIKey is SXTFKTKGQZLIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-10-20-14-8-5-12-9-19-18(22-15(12)16(14)25-10)21-13-6-3-11(4-7-13)17(23)24-2/h3-4,6-7,9H,5,8H2,1-2H3,(H,19,21,22).
What are the key properties of methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate?
methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate has a molecular weight of 352.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-8-yl)amino]benzoate is sourced from PubChem (CID 45140950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).